General Information of the Compound
| Compound ID |
CP0451316
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
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| Formula |
C73H107N13O12
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| Molecular Weight |
1358.738
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(C)(C)C)C(O)=O
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| InChI |
InChI=1S/C73H107N13O12/c1-45(2)38-60(72(97)98)84-70(95)62(73(5,6)7)85-68(93)59(43-50-28-15-10-16-29-50)83-69(94)61-33-23-37-86(61)71(96)56(32-19-22-36-76)80-64(89)55(31-18-21-35-75)79-66(91)57(41-48-24-11-8-12-25-48)82-67(92)58(42-49-26-13-9-14-27-49)81-65(90)54(30-17-20-34-74)78-63(88)53(77)44-52-46(3)39-51(87)40-47(52)4/h8-16,24-29,39-40,45,53-62,87H,17-23,30-38,41-44,74-77H2,1-7H3,(H,78,88)(H,79,91)(H,80,89)(H,81,90)(H,82,92)(H,83,94)(H,84,95)(H,85,93)(H,97,98)/t53-,54+,55-,56-,57-,58-,59-,60-,61-,62+/m0/s1
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| InChIKey |
VAWMSFOVHRCJAX-LUSMBWRKSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01200, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor
Protein ID: PT02429, Neurotensin receptor type 1
Protein ID: PT02626, Neurotensin receptor type 2